WAY-151693

Identification

Name
WAY-151693
Accession Number
DB02071  (EXPT03240)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • n-hydroxy-2-[(4-methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-amino]-3-methyl-benzamide
External IDs
WAY 151693
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 427.474
Monoisotopic: 427.120191487
Chemical Formula
C21H21N3O5S
InChI Key
AINJYWXKBKRQSX-UHFFFAOYSA-N
InChI
InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
IUPAC Name
N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]benzamide
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC1=CC=CN=C1)C1=C(C=CC=C1C)C(=O)NO

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCollagenase 3Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
  • Humans and other mammals
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
4368
PubChem Substance
46508910
ChemSpider
4215
BindingDB
50096463
ChEMBL
CHEMBL70176
HET
WAY
PDB Entries
1fls / 1fm1

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0124 mg/mLALOGPS
logP2.43ALOGPS
logP2.39ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)4.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.83 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity112.59 m3·mol-1ChemAxon
Polarizability42.25 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8199
Blood Brain Barrier-0.5203
Caco-2 permeable-0.6351
P-glycoprotein substrateNon-substrate0.729
P-glycoprotein inhibitor INon-inhibitor0.6826
P-glycoprotein inhibitor IIInhibitor0.8123
Renal organic cation transporterNon-inhibitor0.8466
CYP450 2C9 substrateNon-substrate0.5947
CYP450 2D6 substrateNon-substrate0.8398
CYP450 3A4 substrateNon-substrate0.5161
CYP450 1A2 substrateNon-inhibitor0.6434
CYP450 2C9 inhibitorInhibitor0.6033
CYP450 2D6 inhibitorNon-inhibitor0.7751
CYP450 2C19 inhibitorInhibitor0.5246
CYP450 3A4 inhibitorInhibitor0.7668
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7718
Ames testNon AMES toxic0.6048
CarcinogenicityNon-carcinogens0.663
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2869 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9917
hERG inhibition (predictor II)Non-inhibitor0.5092
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Sulfanilides
Direct Parent
Sulfanilides
Alternative Parents
Benzenesulfonamides / m-Toluamides / Benzenesulfonyl compounds / Benzoic acids and derivatives / Anisoles / Phenoxy compounds / Benzoyl derivatives / Methoxybenzenes / Alkyl aryl ethers / Pyridines and derivatives
show 10 more
Substituents
Benzenesulfonamide / Sulfanilide / Benzoic acid or derivatives / Benzenesulfonyl group / M-toluamide / Toluamide / Phenoxy compound / Anisole / Benzoyl / Phenol ether
show 25 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Collagenase 3
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Plays a role in the degradation of extracellular matrix proteins including fibrillar collagen, fibronectin, TNC and ACAN. Cleaves triple helical collagens, including type I, type II and type III co...
Gene Name
MMP13
Uniprot ID
P45452
Uniprot Name
Collagenase 3
Molecular Weight
53819.32 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on October 02, 2017 05:06